amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol

C9H15F3N4O2 — CID 162603600

IUPACamino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)O)c1N
InChIInChI=1S/C9H15F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h8,17H,2-4,13-14H2,1H3
InChIKeyAREFDCYIYJYENG-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.30
Rot. Bonds5

About amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol

amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol (PubChem CID 162603600) has the molecular formula C9H15F3N4O2 and a molecular weight of 268.24 g/mol. Its IUPAC name is amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Nameamino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
PubChem CID162603600
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Nameamino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
SMILESCc1nn(CCOCC(F)(F)F)c(C(N)O)c1N
InChIInChI=1S/C9H15F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h8,17H,2-4,13-14H2,1H3
InChIKeyAREFDCYIYJYENG-UHFFFAOYSA-N
XLogP0.30
TPSA99.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 63811735
1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 61490781
5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098728
1-(1-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147975
4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 79785606
2-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]ethanamine
CID 62730587
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103147997
1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]propan-2-amine
CID 106721198
N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine
CID 61491806
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114203731
3-fluoro-4-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline
CID 63827408
4-fluoro-3-[1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-5-yl]aniline
CID 63828650

Frequently Asked Questions

What is the IUPAC name of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
The IUPAC name of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol (CID 162603600) is amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol.
What is the SMILES notation for amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
The canonical SMILES for amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol is Cc1nn(CCOCC(F)(F)F)c(C(N)O)c1N.
What is the InChIKey of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
The InChIKey is AREFDCYIYJYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c1-5-6(13)7(8(14)17)16(15-5)2-3-18-4-9(10,11)12/h8,17H,2-4,13-14H2,1H3.
What are the key properties of amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol?
amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol has a molecular weight of 268.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 162603600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).